octhilinone_CONF80_gas

Title:	octhilinone_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380288
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF80_gas
S	-1.385518	1.095668	0.945651
O	-2.556633	-0.316732	-2.345332
N	-1.824373	-0.088176	-0.183737
C	2.077346	-2.115647	-0.673339
C	0.604533	-1.777796	-0.896551
C	2.787357	-1.251547	0.368690
C	-0.257361	-1.933621	0.349626
C	2.743934	0.242315	0.064900
C	-1.701790	-1.492651	0.145678
C	3.512663	1.102991	1.063882
C	2.902162	1.108564	2.459831
C	-2.228289	0.392132	-1.419217
C	-2.174345	1.854282	-1.367685
C	-1.749407	2.332383	-0.191718
H	2.601972	-2.021927	-1.628875
H	2.168509	-3.167290	-0.383962
H	0.205938	-2.420287	-1.686456
H	0.518146	-0.758883	-1.281342
H	3.832846	-1.570231	0.430785
H	2.365902	-1.446417	1.358836
H	0.172825	-1.375335	1.187206
H	-0.266525	-2.980973	0.666296
H	1.706505	0.591208	0.035022
H	3.146088	0.409145	-0.939725
H	-2.296994	-1.706516	1.037538
H	-2.158830	-2.032444	-0.684056
H	4.552611	0.766142	1.116970
H	3.548346	2.129210	0.688734
H	1.854846	1.416692	2.425764
H	2.938804	0.124545	2.928285
H	3.427726	1.798664	3.120487
H	-2.452866	2.459338	-2.216204
H	-1.621389	3.365605	0.093705

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.719153
S1	N3	1.693989
O2	C12	1.211605
N3	C12	1.385733
N3	C9	1.447788
C4	C5	1.527464
C4	C6	1.528597
C4	H15	1.094105
C4	H16	1.094533
C5	C7	1.523187
C5	H17	1.093445
C5	H18	1.092571
C6	H20	1.093612
C6	H19	1.094743
C6	C8	1.525057
C7	H22	1.094217
C7	H21	1.094661
C7	C9	1.523950
C8	H24	1.094912
C8	C10	1.526326
C8	H23	1.094933
C9	H26	1.090285
C9	H25	1.093353
C10	H27	1.094430
C10	H28	1.093222
C10	C11	1.523619
C11	H31	1.090377
C11	H29	1.092234
C11	H30	1.090452
C12	C13	1.464052
C13	C14	1.338675
C13	H32	1.078727
C14	H33	1.079538

Total SCF energy

	Value	Units
Total Energy	-958.84403930	Eh
Nuclear Repulsion	1051.91402549	Eh
Electronic Energy	-2010.75806478	Eh
One Electron Energy	-3398.04078360	Eh
Two Electron Energy	1387.28271882	Eh
Potential Energy	-1914.37222700	Eh
Kinetic Energy	955.52818771	Eh
Virial Ratio	2.00347018
Dispersion correction	-0.015034340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.41976	-22.85897	0.56079
y	-6.38324	6.92425	0.54101
z	6.20350	-5.11114	1.09236
μ [Debye]			3.41059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8440393	Eh
Final Single Point Energy	-958.85907364
Nuclear Repulsion	1051.91402549	Eh
Dispersion correction	-0.015034340	Eh

Report data

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